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PaBiSe3

Alexandria ALEX

Alex-ID: agm005833366 · Space group: P2_1/m (#11)

Basic Information

Formula
PaBiSe3
Alex-ID
agm005833366
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
284.63
ų
Cell a
4.0818
Å
Cell b
10.1187
Å
Cell c
9.2926
Å
α angle
132.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBiSe3
Pa
2.00 · 20.0%
Bi
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.9482
eV/atom
Corrected total energy
-57.1851
eV
Raw total energy
-57.1851
eV

Electronic Structure

Indirect band gap
0.0221
eV
Direct band gap
0.1805
eV
DOS at Fermi level
4.5264
Total magnetisation
0.0390
μB

Additional Information

Prototype ID

ABC3_8756_spg11

Decomposition

PaBiSe4 PaSe2 Bi

Computed at

2023-07-05 18:00:20.606818

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005833366).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005833366
data_agm005833366
_cell_length_a     4.08184
_cell_length_b     10.11866
_cell_length_c     9.29263
_cell_angle_alpha  132.13350
_cell_angle_beta   90.00004
_cell_angle_gamma  89.99993
_cell_volume       284.62772
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.25000 0.28331 0.18464 1.00000
  Pa2 Pa 0.75000 0.71669 0.81536 1.00000
  Bi1 Bi 0.25000 0.85327 0.42050 1.00000
  Bi2 Bi 0.75000 0.14673 0.57950 1.00000
  Se1 Se 0.75000 0.55959 0.40910 1.00000
  Se2 Se 0.25000 0.44041 0.59090 1.00000
  Se3 Se 0.75000 0.28745 0.96445 1.00000
  Se4 Se 0.25000 0.90909 0.79939 1.00000
  Se5 Se 0.25000 0.71255 0.03555 1.00000
  Se6 Se 0.75000 0.09091 0.20061 1.00000
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